ChemComp-MBE: 4-nitrophenyl beta-D-mannopyranoside

Basic information

• Entry: Database: PDB chemical components / ID: MBE
• Name: Name: 4-nitrophenyl beta-D-mannopyranoside; Synonyms: 4-Nitrophenyl-beta-D-mannopyranoside; 4-nitrophenyl beta-D-mannoside; 4-nitrophenyl D-mannoside; 4-nitrophenyl

Chemical information

Composition

Formula: C₁₂H₁₅NO₈ / Number of atoms: 36 / Formula weight: 301.249 / Formal charge: 0

Others

5ggk

BMA

Type: D-saccharide / PDB classification: ATOMS / Three letter code: MBE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GGK / Parent comp.: BMA

History

Create component	Jul 7, 2016
Initial release	Aug 10, 2016
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

• External links: UniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 2.0.5: c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O

SMILES CANONICAL

• CACTVS 3.385: OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
• OpenEye OEToolkits 2.0.5: c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

• InChI 1.03: InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11+,12-/m1/s1

InChIKey

• InChI 1.03: IFBHRQDFSNCLOZ-LDMBFOFVSA-N

PDB entries

Showing all 2 items

PDB-5ggk:
Crystal structure of N-terminal domain of human protein O-mannose beta-1,2-N-acetylglucosaminyltransferase in complex with Man-beta-pNP

PDB-5xfc:
Serial femtosecond X-ray structure of a stem domain of human O-mannose beta-1,2-N-acetylglucosaminyltransferase solved by Se-SAD using XFEL (refined against 13,000 patterns)